CID 2346399

4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C17H17N3O2S
SMILES
CC1=CC=C(C=C1)C2=NNC(=S)N2C3=C(C=CC(=C3)OC)OC
InChI
InChI=1S/C17H17N3O2S/c1-11-4-6-12(7-5-11)16-18-19-17(23)20(16)14-10-13(21-2)8-9-15(14)22-3/h4-10H,1-3H3,(H,19,23)
InChIKey
JOCYNQKJRCKAPP-UHFFFAOYSA-N
Compound name
4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

327.10416 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.111436 175.7
[M+Na]+ 350.093378 187.1
[M-H]- 326.096884 181.8
[M+NH4]+ 345.137983 188.1
[M+K]+ 366.067318 180.2
[M+H-H2O]+ 310.101420 166.9
[M+HCOO]- 372.102361 191.5
[M+CH3COO]- 386.118011 186.9
[M+Na-2H]- 348.078826 174.8
[M]+ 327.10361142 180.1
[M]- 327.10470858 180.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.